SID518015

ID: ALA3391968

PubChem CID: 386741

Max Phase: Preclinical

Molecular Formula: C19H22N2O4

Molecular Weight: 342.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=NCC(=O)OC(COCc1ccccc1)COCc1ccccc1

Standard InChI:  InChI=1S/C19H22N2O4/c20-21-11-19(22)25-18(14-23-12-16-7-3-1-4-8-16)15-24-13-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2

Standard InChI Key:  ROXXZCFSXLDIDJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.6242    3.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    1.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    4.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    4.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742    4.8023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    4.8023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    3.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    4.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    2.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    4.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    6.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    6.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    6.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8617    4.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    7.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    6.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    7.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 10  1  0
  2  9  1  0
  2 13  1  0
  3  8  1  0
  3 14  1  0
  4 10  2  0
  5  6  2  0
  5 19  1  0
  7  8  1  0
  7  9  1  0
 10 19  1  0
 11 13  1  0
 11 15  2  0
 11 17  1  0
 12 14  1  0
 12 16  2  0
 12 18  1  0
 15 20  1  0
 16 21  1  0
 17 22  2  0
 18 23  2  0
 20 24  2  0
 21 25  2  0
 22 24  1  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3391968

   1,3-Bis(phenylmethoxy)propan-2-yl 2-diazenylacetate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 342.40

Molecular Weight (Monoisotopic): 342.1580

AlogP: 3.36

#Rotatable Bonds: 11

Polar Surface Area: 80.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.01

CX LogD: 3.01

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: 0.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays